data_P17
#

_chem_comp.id                                   P17
_chem_comp.name                                 "6-(2,6-DICHLORO-PHENYL)-8-METHYL-2-(3-METHYLSULFANYL-PHENYLAMINO)-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H16 Cl2 N4 O S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        PD173955
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2002-07-31
_chem_comp.pdbx_modified_date                   2021-03-01
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       443.349
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    P17
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1M52
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
P17  S2   S2   S   0  1  N  N  N  40.626  32.945   1.892   2.516   0.062   5.851  S2   P17   1  
P17  C3   C3   C   0  1  Y  N  N  41.315  33.382   3.471   0.764  -0.085   5.728  C3   P17   2  
P17  C8   C8   C   0  1  Y  N  N  40.770  32.796   4.652   0.119   0.256   4.547  C8   P17   3  
P17  C7   C7   C   0  1  Y  N  N  41.297  33.130   5.928  -1.259   0.133   4.452  C7   P17   4  
P17  N9   N9   N   0  1  N  N  N  40.704  32.523   7.035  -1.912   0.470   3.263  N9   P17   5  
P17  C10  C10  C   0  1  Y  N  N  41.229  32.518   8.310  -1.294   0.245   2.048  C10  P17   6  
P17  N15  N15  N   0  1  Y  N  N  42.394  33.184   8.572  -1.887   0.668   0.943  N15  P17   7  
P17  C14  C14  C   0  1  Y  N  N  42.969  33.210   9.808  -1.321   0.475  -0.243  C14  P17   8  
P17  N19  N19  N   0  1  Y  N  N  44.155  33.897  10.024  -1.926   0.915  -1.393  N19  P17   9  
P17  C20  C20  C   0  1  N  N  N  44.744  34.595   8.866  -3.212   1.614  -1.314  C20  P17  10  
P17  C18  C18  C   0  1  Y  N  N  44.743  33.927  11.225  -1.351   0.712  -2.593  C18  P17  11  
P17  O21  O21  O   0  1  N  N  N  45.794  34.526  11.432  -1.901   1.110  -3.605  O21  P17  12  
P17  C17  C17  C   0  1  Y  N  N  44.131  33.213  12.394  -0.066   0.015  -2.689  C17  P17  13  
P17  C22  C22  C   0  1  Y  N  N  44.765  33.195  13.778   0.566  -0.207  -4.010  C22  P17  14  
P17  C27  C27  C   0  1  Y  N  N  45.694  32.163  14.168   0.286  -1.366  -4.734  C27  P17  15  
P17  CL1  CL1  CL  0  0  N  N  N  46.134  30.856  13.074   1.794   2.189  -3.645  CL1  P17  16  
P17  C26  C26  C   0  1  Y  N  N  46.278  32.192  15.459   0.879  -1.568  -5.966  C26  P17  17  
P17  C25  C25  C   0  1  Y  N  N  45.959  33.231  16.370   1.748  -0.623  -6.481  C25  P17  18  
P17  C24  C24  C   0  1  Y  N  N  45.043  34.255  16.005   2.030   0.527  -5.768  C24  P17  19  
P17  C23  C23  C   0  1  Y  N  N  44.431  34.245  14.721   1.439   0.744  -4.538  C23  P17  20  
P17  CL2  CL2  CL  0  0  N  N  N  43.267  35.518  14.373  -0.804  -2.553  -4.090  CL2  P17  21  
P17  C16  C16  C   0  1  Y  N  N  42.963  32.527  12.233   0.544  -0.427  -1.547  C16  P17  22  
P17  C13  C13  C   0  1  Y  N  N  42.320  32.514  10.857  -0.083  -0.199  -0.301  C13  P17  23  
P17  C12  C12  C   0  1  Y  N  N  41.114  31.833  10.586   0.501  -0.634   0.897  C12  P17  24  
P17  N11  N11  N   0  1  Y  N  N  40.591  31.848   9.318  -0.129  -0.393   2.031  N11  P17  25  
P17  C6   C6   C   0  1  Y  N  N  42.392  34.068   5.998  -1.990  -0.320   5.543  C6   P17  26  
P17  C5   C5   C   0  1  Y  N  N  42.936  34.649   4.818  -1.346  -0.654   6.719  C5   P17  27  
P17  C4   C4   C   0  1  Y  N  N  42.402  34.309   3.558   0.026  -0.538   6.815  C4   P17  28  
P17  C1   C1   C   0  1  N  N  N  40.155  34.605   1.277   2.760  -0.497   7.559  C1   P17  29  
P17  H10  H10  H   0  1  N  N  N  39.934  32.079   4.578   0.690   0.609   3.701  H10  P17  30  
P17  H1   H1   H   0  1  N  N  N  40.538  31.548   6.782  -2.798   0.862   3.291  H1   P17  31  
P17  H4   H4   H   0  1  N  N  N  45.697  35.147   9.039  -3.539   1.888  -2.317  H4   P17  32  
P17  H5   H5   H   0  1  N  N  N  44.879  33.874   8.026  -3.953   0.959  -0.856  H5   P17  33  
P17  H6   H6   H   0  1  N  N  N  43.988  35.286   8.424  -3.099   2.514  -0.710  H6   P17  34  
P17  H7   H7   H   0  1  N  N  N  46.985  31.400  15.756   0.663  -2.465  -6.527  H7   P17  35  
P17  H8   H8   H   0  1  N  N  N  46.426  33.242  17.369   2.209  -0.785  -7.444  H8   P17  36  
P17  H9   H9   H   0  1  N  N  N  44.806  35.060  16.720   2.710   1.261  -6.175  H9   P17  37  
P17  H3   H3   H   0  1  N  N  N  42.573  32.027  13.135   1.491  -0.943  -1.597  H3   P17  38  
P17  H2   H2   H   0  1  N  N  N  40.573  31.282  11.374   1.448  -1.153   0.892  H2   P17  39  
P17  H16  H16  H   0  1  N  N  N  42.822  34.346   6.974  -3.064  -0.412   5.471  H16  P17  40  
P17  H15  H15  H   0  1  N  N  N  43.773  35.364   4.880  -1.917  -1.007   7.565  H15  P17  41  
P17  H14  H14  H   0  1  N  N  N  42.830  34.763   2.649   0.526  -0.800   7.736  H14  P17  42  
P17  H11  H11  H   0  1  N  N  N  39.722  34.330   0.286   3.822  -0.466   7.803  H11  P17  43  
P17  H12  H12  H   0  1  N  N  N  39.493  35.201   1.947   2.212   0.155   8.237  H12  P17  44  
P17  H13  H13  H   0  1  N  N  N  40.970  35.364   1.257   2.393  -1.519   7.662  H13  P17  45  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
P17  S2   C3   SING  N  N   1  
P17  S2   C1   SING  N  N   2  
P17  C3   C8   DOUB  Y  N   3  
P17  C3   C4   SING  Y  N   4  
P17  C8   C7   SING  Y  N   5  
P17  C8   H10  SING  N  N   6  
P17  C7   N9   SING  N  N   7  
P17  C7   C6   DOUB  Y  N   8  
P17  N9   C10  SING  N  N   9  
P17  N9   H1   SING  N  N  10  
P17  C10  N15  DOUB  Y  N  11  
P17  C10  N11  SING  Y  N  12  
P17  N15  C14  SING  Y  N  13  
P17  C14  N19  SING  Y  N  14  
P17  C14  C13  DOUB  Y  N  15  
P17  N19  C20  SING  N  N  16  
P17  N19  C18  SING  Y  N  17  
P17  C20  H4   SING  N  N  18  
P17  C20  H5   SING  N  N  19  
P17  C20  H6   SING  N  N  20  
P17  C18  O21  DOUB  N  N  21  
P17  C18  C17  SING  Y  N  22  
P17  C17  C22  SING  Y  N  23  
P17  C17  C16  DOUB  Y  N  24  
P17  C22  C27  SING  Y  N  25  
P17  C22  C23  DOUB  Y  N  26  
P17  C27  C26  DOUB  Y  N  27  
P17  C27  CL2  SING  N  N  28  
P17  CL1  C23  SING  N  N  29  
P17  C26  C25  SING  Y  N  30  
P17  C26  H7   SING  N  N  31  
P17  C25  C24  DOUB  Y  N  32  
P17  C25  H8   SING  N  N  33  
P17  C24  C23  SING  Y  N  34  
P17  C24  H9   SING  N  N  35  
P17  C16  C13  SING  Y  N  36  
P17  C16  H3   SING  N  N  37  
P17  C13  C12  SING  Y  N  38  
P17  C12  N11  DOUB  Y  N  39  
P17  C12  H2   SING  N  N  40  
P17  C6   C5   SING  Y  N  41  
P17  C6   H16  SING  N  N  42  
P17  C5   C4   DOUB  Y  N  43  
P17  C5   H15  SING  N  N  44  
P17  C4   H14  SING  N  N  45  
P17  C1   H11  SING  N  N  46  
P17  C1   H12  SING  N  N  47  
P17  C1   H13  SING  N  N  48  
#   #
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
P17  SMILES            ACDLabs               10.04  "Clc4cccc(Cl)c4C3=Cc1c(nc(nc1)Nc2cccc(SC)c2)N(C3=O)C"  
P17  SMILES_CANONICAL  CACTVS                3.341  "CSc1cccc(Nc2ncc3C=C(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)c1"  
P17  SMILES            CACTVS                3.341  "CSc1cccc(Nc2ncc3C=C(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)c1"  
P17  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "CN1c2c(cnc(n2)Nc3cccc(c3)SC)C=C(C1=O)c4c(cccc4Cl)Cl"  
P17  SMILES            "OpenEye OEToolkits"  1.5.0  "CN1c2c(cnc(n2)Nc3cccc(c3)SC)C=C(C1=O)c4c(cccc4Cl)Cl"  
P17  InChI             InChI                 1.03   "InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)"  
P17  InChIKey          InChI                 1.03   VAARYSWULJUGST-UHFFFAOYSA-N  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
P17  "SYSTEMATIC NAME"  ACDLabs               10.04  "6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(methylsulfanyl)phenyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one"  
P17  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "6-(2,6-dichlorophenyl)-8-methyl-2-[(3-methylsulfanylphenyl)amino]pyrido[6,5-d]pyrimidin-7-one"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
P17  "Create component"      2002-07-31  RCSB  
P17  "Modify aromatic_flag"  2011-06-04  RCSB  
P17  "Modify descriptor"     2011-06-04  RCSB  
P17  "Modify synonyms"       2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     P17
_pdbx_chem_comp_synonyms.name        PD173955
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
